1. Technical Field
The present invention relates to semiconductor modeling in general, and in particular to a method for predicting properties resulting from processes used in the preparation of semiconductor materials. Still more particularly, the present invention relates to a method for predicting the formation of silicon nanocrystals in oxide matrices.
2. Description of Related Art
Silicon (Si) is an indirect gap material that yields a very low efficiency for luminescence. However, the discovery of efficient room temperature luminescence from low-dimensional Si structures (such as oxide embedded Si nanocrystals) led to the rapid evolution of Si microphotonics. Key advantages of Si-based materials processing include high-yield and low-cost production established in microelectronics.
The discovery of efficient room temperature luminescence from Si nanocrystals embedded in a SiO2 matrix has generated significant interest in the embedded Si nanocrystals system because of its potential applications in electronic, optoelectronic, and optical devices in Si-compatible technology. Earlier experimental investigations have suggested the absorption and luminescence properties of the embedded nanocrystal systems would be governed by a complex combination of: nanocrystal sizes, shapes, and size distributions; crystal-matrix interface structures, bonding, and defects; and matrix structure and composition. This may imply that atomic-level control of such structural properties, together with accurate assessment of structure-property relationships, would offer great opportunities in the development of Si-nanocrystal based novel devices. However, many fundamental aspects of the synthesis of oxide embedded Si nanocrystals are still poorly understood, despite significant efforts over recent years.
Experiments may provide many clues to the atomistic properties and behaviors involved in the synthesis and characterization of nanostructured materials, but their interpretations often remain controversial due largely to difficulties in direct measurement. While current experimental techniques are still limited to providing complementary atomic-level, real space information, comprehensive multiscale modeling based on first principles quantum mechanics, with proper experimental validation, can contribute greatly to the understanding of the underlying mechanisms of the synthesis and manipulation. With such understanding, it would be possible to provide a method for predicting the formation of silicon nanocrystals in oxide matrices.